N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C26H36ClN3O4S — CID 132731671

IUPACN-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccccc1)C(C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-19(2)17-28-26(32)21(4)29(18-22-10-7-6-8-11-22)25(31)12-9-15-30(35(5,33)34)24-16-23(27)14-13-20(24)3/h6-8,10-11,13-14,16,19,21H,9,12,15,17-18H2,1-5H3,(H,28,32)
InChIKeyACQFATNGSUMLPN-UHFFFAOYSA-N
MW522.11 g/mol
LogP4.38
Rot. Bonds12

About N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132731671) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132731671
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC NameN-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccccc1)C(C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-19(2)17-28-26(32)21(4)29(18-22-10-7-6-8-11-22)25(31)12-9-15-30(35(5,33)34)24-16-23(27)14-13-20(24)3/h6-8,10-11,13-14,16,19,21H,9,12,15,17-18H2,1-5H3,(H,28,32)
InChIKeyACQFATNGSUMLPN-UHFFFAOYSA-N
XLogP4.38
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125090639
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565471
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125090475
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132740126
N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133205043
N-[(3-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100718375
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078084
N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133172174
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100661750
N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078845
N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125088822
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100667138

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 132731671) is N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1ccc(Cl)cc1N(CCCC(=O)N(Cc1ccccc1)C(C)C(=O)NCC(C)C)S(C)(=O)=O.
What is the InChIKey of N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is ACQFATNGSUMLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-19(2)17-28-26(32)21(4)29(18-22-10-7-6-8-11-22)25(31)12-9-15-30(35(5,33)34)24-16-23(27)14-13-20(24)3/h6-8,10-11,13-14,16,19,21H,9,12,15,17-18H2,1-5H3,(H,28,32).
What are the key properties of N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 522.11 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132731671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).